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| SMILES: | OC1CC2CCC3C4CCC(C(CCC(=O)[O-])C)C4(C)C(=O)CC3C2(CC1)C |
| InChI: | InChI=1/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.727 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.556 g/mol | logS: -5.79159 | SlogP: 3.3514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.098655 | Sterimol/B1: 2.7459 | Sterimol/B2: 3.01524 | Sterimol/B3: 5.27284 | |||
| Sterimol/B4: 5.93848 | Sterimol/L: 18.8364 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.565 | Positive charged surface: 422.432 | Negative charged surface: 199.132 | Volume: 400.125 | |||
| Hydrophobic surface: 410.95 | Hydrophilic surface: 210.615 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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